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Chemical ID: 4609014

Chemical ID:

4609014

Name [?]:

1-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]ethanamine

SMILES [?]:

CC(C12CC3CC(C1)CC(C3)C2)NCc4ccc(cc4)OC

InChi [?]:

InChI=1/C20H29NO/c1-14(21-13-15-3-5-19(22-2)6-4-15)20-10-16-7-17(11-20)9-18(8-16)12-20/h3-6,14,16-18,21H,7-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,16,20,17,19,6,9,11,8,4,12,14,2,15,7,5,10,18,3,13,21/E:(3,4)(5,6)(7,8,9)(10,11,12)(16,17,18)/rA:22cCCCCCCCCCCCCNCCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s3s7;s7;s9;s5s10;s3s10;s2;s13;s14;s15;d16;s17;d18;d15s19;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₉NO
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	10.0828
Area:	494.931
Solvation:	-2.29046
Coulombic:	-18.4487

Bond Count [?]

All:	25
Single:	22
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	299.45
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.59
LogP (Chemaxon):	4.12

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value